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	hartrees
Energy at 0K	-435.992074
Energy at 298.15K	-435.994912
Nuclear repulsion energy	48.048573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3014	5.34
2	A	3099	2981	14.57
3	A	3028	2913	3.32
4	A	1539	1481	19.42
5	A	1505	1448	12.78
6	A	1406	1352	3.57
7	A	966	929	19.50
8	A	917	882	4.39
9	A	699	672	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.118	0.000	-0.008
S2	-0.699	0.000	-0.002
H3	1.446	-0.000	1.042
H4	1.515	-0.899	-0.486
H5	1.515	0.899	-0.486

	C1	S2	H3	H4	H5
C1		1.8166	1.0995	1.0931	1.0931
S2	1.8166		2.3851	2.4379	2.4379
H3	1.0995	2.3851		1.7741	1.7741
H4	1.0931	2.4379	1.7741		1.7981
H5	1.0931	2.4379	1.7741	1.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	107.178	S2	C1	H4	111.392
S2	C1	H5	111.393	H3	C1	H4	108.018
H3	C1	H5	108.019	H4	C1	H5	110.660

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: B3LYP/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.752
2	S	0.050
3	H	0.239
4	H	0.232
5	H	0.232

	x	y	z	Total
	1.736	0.000	0.099	1.739
CHELPG
AIM
ESP

	x	y	z
x	4.657	0.000	0.012
y	0.000	2.597	0.007
z	0.012	0.007	2.671

<r²>	37.643
(<r²>)^1/2	6.135

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)